ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate

C17H20O5 — CID 132594570

IUPACethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)C1OC(=O)c2ccccc21
InChIInChI=1S/C17H20O5/c1-5-21-16(20)12(14(18)17(2,3)4)13-10-8-6-7-9-11(10)15(19)22-13/h6-9,12-13H,5H2,1-4H3
InChIKeySKAUFXWAJQGCDN-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.69
Rot. Bonds4

About ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate

ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate (PubChem CID 132594570) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate
PubChem CID132594570
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)C1OC(=O)c2ccccc21
InChIInChI=1S/C17H20O5/c1-5-21-16(20)12(14(18)17(2,3)4)13-10-8-6-7-9-11(10)15(19)22-13/h6-9,12-13H,5H2,1-4H3
InChIKeySKAUFXWAJQGCDN-UHFFFAOYSA-N
XLogP2.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate with MolForge

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Related Compounds

ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate
CID 7053635
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
3-(1-nitropropyl)-3H-2-benzofuran-1-one
CID 12901823
ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
CID 76526167
(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
CID 6933795
ethyl 2-(9H-fluoren-9-yl)-3-methylbutanoate
CID 141437716
diethyl 2-(2-oxo-1,3-dihydroindol-3-yl)propanedioate
CID 11460508

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate?
The IUPAC name of ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate (CID 132594570) is ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate.
What is the SMILES notation for ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate?
The canonical SMILES for ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate is CCOC(=O)C(C(=O)C(C)(C)C)C1OC(=O)c2ccccc21.
What is the InChIKey of ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate?
The InChIKey is SKAUFXWAJQGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-5-21-16(20)12(14(18)17(2,3)4)13-10-8-6-7-9-11(10)15(19)22-13/h6-9,12-13H,5H2,1-4H3.
What are the key properties of ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate?
ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate has a molecular weight of 304.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate is sourced from PubChem (CID 132594570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).